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<p>Designing high-performance indium-free transparent conductive oxides (TCO) is crucial for improving the performance of photovoltaic devices. Using first-principles density functional theory (DFT)+<i>U</i> calculations, we evaluated various high-valence metal dopants (Nb, Cr, V, W, and Ta) and identified W-doped ZnO as the optimal TCO candidate. W-doped ZnO exhibits the lowest effective mass (0.124&#xa0;m<sub>0</sub>), remarkably high carrier concentration (8.33 × 10<sup>21</sup>&#xa0;cm<sup>−3</sup>) arising from strong W-5d/O-2p orbital hybridization and optimal charge distribution characteristics, and excellent visible-light transmittance (&gt; 84%) accompanied by a pronounced Burstein–Moss shift. Furthermore, W-doped ZnO was integrated as the front TCO layer in a MAPbI<sub>3</sub>-based perovskite solar cell (PSC). Solar Cell Capacitance Simulator (SCAPS-1D) simulations demonstrate that the MAPbI<sub>3</sub>-based PSC achieves desirable photovoltaic parameters (<i>V</i><sub>OC</sub> = 1.23&#xa0;V, <i>J</i><sub>SC</sub> = 24.77&#xa0;mA/cm<sup>2</sup>, FF = 83.49%, and <i>η</i> = 25.51%) through systematic optimization of TCO thickness (50&#xa0;nm), electron affinity (3.9–4.3&#xa0;eV), defect density (&lt; 10<sup>18</sup>&#xa0;cm<sup>−3</sup>), and absorber thickness (1.0&#xa0;μm). These findings highlight the promising potential of W-doped ZnO as a high-performance indium-free TCO candidate for next-generation photovoltaic applications.</p>

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Design and Screening of High-Valence Metal-Doped ZnO for Photovoltaic Applications: From First-Principles Calculations to Macroscopic Device Simulation

  • 期刊论文

  • 发表日期：

    2026年8月3日

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  • Xiangjiang Xiao,
  • Hanming Zhu,
  • Xue Wu,
  • Liru Zhu,
  • Fangli Ma,
  • Kunyong Kang,
  • Decong Li

摘要

Designing high-performance indium-free transparent conductive oxides (TCO) is crucial for improving the performance of photovoltaic devices. Using first-principles density functional theory (DFT)+U calculations, we evaluated various high-valence metal dopants (Nb, Cr, V, W, and Ta) and identified W-doped ZnO as the optimal TCO candidate. W-doped ZnO exhibits the lowest effective mass (0.124 m0), remarkably high carrier concentration (8.33 × 1021 cm−3) arising from strong W-5d/O-2p orbital hybridization and optimal charge distribution characteristics, and excellent visible-light transmittance (> 84%) accompanied by a pronounced Burstein–Moss shift. Furthermore, W-doped ZnO was integrated as the front TCO layer in a MAPbI3-based perovskite solar cell (PSC). Solar Cell Capacitance Simulator (SCAPS-1D) simulations demonstrate that the MAPbI3-based PSC achieves desirable photovoltaic parameters (VOC = 1.23 V, JSC = 24.77 mA/cm2, FF = 83.49%, and η = 25.51%) through systematic optimization of TCO thickness (50 nm), electron affinity (3.9–4.3 eV), defect density (< 1018 cm−3), and absorber thickness (1.0 μm). These findings highlight the promising potential of W-doped ZnO as a high-performance indium-free TCO candidate for next-generation photovoltaic applications.